GENERAL INFO

Title: 000055531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -899.827400273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5054 2.9246 -2.7995 5.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0941 -125.5550 -127.2007 0.5594 -5.1713 -0.1063

JOB |

Energies

Energy Value Units
SCF Done: -899.827440663 Eh
Zero-point correction 0.370588 Eh
Thermal correction to Energy 0.390234 Eh
Thermal correction to Enthalpy 0.391178 Eh
Thermal correction to Gibbs Free Energy 0.319211 Eh
Sum of electronic and zero-point Energies -899.456852 Eh
Sum of electronic and thermal Energies -899.437207 Eh
Sum of electronic and thermal Enthalpies -899.436263 Eh
Sum of electronic and thermal Free Energies -899.508229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5614 2.3225 3.2556 5.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0054 -125.6841 -127.1241 -0.3155 -6.2411 0.3770

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